USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 4 CYS SG : rot -158:sc= 1.11 USER MOD Set 1.2: A 5 HIS : no HD1:sc= -0.0614 X(o=2.8,f=2.9) USER MOD Set 1.3: A 11 CYS SG : rot -75:sc= 0.855 USER MOD Set 1.4: A 30 CYS SG : rot 151:sc= 1.39 USER MOD Set 1.5: A 36 CYS SG : rot -102:sc= -0.507! USER MOD Single : A 1 TYR N :NH3+ 158:sc= 0.00275 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 169:sc= -0.0305 (180deg=-0.154) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -149:sc= -0.421 (180deg=-1.5!) USER MOD Single : A 18 CYS SG : rot -130:sc= -2.55! USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0.122 USER MOD Single : A 27 LYS NZ :NH3+ 148:sc= 1.13 (180deg=0.456) USER MOD Single : A 28 MET CE :methyl 145:sc= -0.0141 (180deg=-0.254) USER MOD Single : A 35 LYS NZ :NH3+ 144:sc= -0.0861 (180deg=-1.15!) USER MOD Single : A 37 CYS SG : rot 134:sc= -1.33 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.891 -5.635 -4.410 1.00 0.00 N ATOM 2 CA TYR A 1 -9.447 -5.824 -4.638 1.00 0.00 C ATOM 3 C TYR A 1 -9.229 -6.210 -6.097 1.00 0.00 C ATOM 4 O TYR A 1 -9.884 -7.128 -6.583 1.00 0.00 O ATOM 5 CB TYR A 1 -8.839 -6.866 -3.672 1.00 0.00 C ATOM 6 CG TYR A 1 -8.866 -8.305 -4.156 1.00 0.00 C ATOM 7 CD1 TYR A 1 -9.979 -9.130 -3.905 1.00 0.00 C ATOM 8 CD2 TYR A 1 -7.816 -8.777 -4.968 1.00 0.00 C ATOM 9 CE1 TYR A 1 -10.063 -10.403 -4.496 1.00 0.00 C ATOM 10 CE2 TYR A 1 -7.923 -10.022 -5.607 1.00 0.00 C ATOM 11 CZ TYR A 1 -9.047 -10.844 -5.373 1.00 0.00 C ATOM 12 OH TYR A 1 -9.140 -12.046 -5.998 1.00 0.00 O ATOM 0 H1 TYR A 1 -11.099 -5.742 -3.397 1.00 0.00 H new ATOM 0 H2 TYR A 1 -11.170 -4.683 -4.722 1.00 0.00 H new ATOM 0 H3 TYR A 1 -11.424 -6.347 -4.950 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.928 -4.888 -4.431 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.804 -6.588 -3.472 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -9.373 -6.811 -2.724 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -10.770 -8.784 -3.257 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -6.926 -8.179 -5.099 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -10.905 -11.044 -4.279 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -7.144 -10.352 -6.279 1.00 0.00 H new ATOM 0 HH TYR A 1 -8.351 -12.183 -6.563 1.00 0.00 H new ATOM 22 N LYS A 2 -8.286 -5.589 -6.811 1.00 0.00 N ATOM 23 CA LYS A 2 -7.518 -6.296 -7.847 1.00 0.00 C ATOM 24 C LYS A 2 -6.251 -5.533 -8.188 1.00 0.00 C ATOM 25 O LYS A 2 -5.166 -6.091 -8.047 1.00 0.00 O ATOM 26 CB LYS A 2 -8.322 -6.581 -9.132 1.00 0.00 C ATOM 27 CG LYS A 2 -7.903 -7.933 -9.730 1.00 0.00 C ATOM 28 CD LYS A 2 -8.773 -8.269 -10.941 1.00 0.00 C ATOM 29 CE LYS A 2 -8.434 -9.653 -11.511 1.00 0.00 C ATOM 30 NZ LYS A 2 -9.290 -10.007 -12.662 1.00 0.00 N ATOM 0 H LYS A 2 -8.035 -4.607 -6.695 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.265 -7.265 -7.418 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.389 -6.589 -8.908 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.155 -5.786 -9.859 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.854 -7.899 -10.025 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.997 -8.716 -8.978 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.824 -8.240 -10.654 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.632 -7.512 -11.713 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.388 -9.671 -11.819 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.550 -10.404 -10.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.026 -10.949 -13.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.286 -10.016 -12.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.161 -9.306 -13.419 1.00 0.00 H new ATOM 44 N GLN A 3 -6.371 -4.264 -8.588 1.00 0.00 N ATOM 45 CA GLN A 3 -5.262 -3.404 -8.998 1.00 0.00 C ATOM 46 C GLN A 3 -4.184 -3.334 -7.924 1.00 0.00 C ATOM 47 O GLN A 3 -2.990 -3.355 -8.229 1.00 0.00 O ATOM 48 CB GLN A 3 -5.776 -1.992 -9.308 1.00 0.00 C ATOM 49 CG GLN A 3 -6.579 -1.944 -10.624 1.00 0.00 C ATOM 50 CD GLN A 3 -6.251 -0.712 -11.466 1.00 0.00 C ATOM 51 OE1 GLN A 3 -5.772 -0.828 -12.590 1.00 0.00 O ATOM 52 NE2 GLN A 3 -6.468 0.476 -10.934 1.00 0.00 N ATOM 0 H GLN A 3 -7.274 -3.793 -8.636 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.820 -3.837 -9.895 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -6.405 -1.647 -8.487 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -4.932 -1.305 -9.373 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -6.372 -2.843 -11.205 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -7.645 -1.951 -10.396 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.867 0.551 -9.998 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -6.237 1.320 -11.459 1.00 0.00 H new ATOM 61 N CYS A 4 -4.615 -3.281 -6.665 1.00 0.00 N ATOM 62 CA CYS A 4 -3.720 -3.248 -5.530 1.00 0.00 C ATOM 63 C CYS A 4 -2.865 -4.532 -5.473 1.00 0.00 C ATOM 64 O CYS A 4 -1.638 -4.464 -5.355 1.00 0.00 O ATOM 65 CB CYS A 4 -4.539 -2.981 -4.272 1.00 0.00 C ATOM 66 SG CYS A 4 -3.959 -3.795 -2.767 1.00 0.00 S ATOM 0 H CYS A 4 -5.603 -3.260 -6.411 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.000 -2.435 -5.622 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.559 -1.905 -4.096 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.567 -3.293 -4.458 1.00 0.00 H new ATOM 0 HG CYS A 4 -4.941 -3.892 -1.920 1.00 0.00 H new ATOM 71 N HIS A 5 -3.480 -5.710 -5.597 1.00 0.00 N ATOM 72 CA HIS A 5 -2.728 -6.961 -5.576 1.00 0.00 C ATOM 73 C HIS A 5 -1.900 -7.123 -6.862 1.00 0.00 C ATOM 74 O HIS A 5 -0.805 -7.676 -6.803 1.00 0.00 O ATOM 75 CB HIS A 5 -3.651 -8.156 -5.312 1.00 0.00 C ATOM 76 CG HIS A 5 -4.208 -8.256 -3.902 1.00 0.00 C ATOM 77 ND1 HIS A 5 -4.188 -9.387 -3.115 1.00 0.00 N ATOM 78 CD2 HIS A 5 -4.824 -7.278 -3.169 1.00 0.00 C ATOM 79 CE1 HIS A 5 -4.766 -9.095 -1.940 1.00 0.00 C ATOM 80 NE2 HIS A 5 -5.212 -7.830 -1.946 1.00 0.00 N ATOM 0 H HIS A 5 -4.487 -5.821 -5.712 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.021 -6.927 -4.747 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.486 -8.109 -6.011 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.102 -9.072 -5.533 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.983 -6.257 -3.482 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -4.859 -9.779 -1.110 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.732 -7.363 -1.203 1.00 0.00 H new ATOM 88 N LYS A 6 -2.330 -6.554 -7.999 1.00 0.00 N ATOM 89 CA LYS A 6 -1.579 -6.574 -9.260 1.00 0.00 C ATOM 90 C LYS A 6 -0.154 -6.042 -9.083 1.00 0.00 C ATOM 91 O LYS A 6 0.787 -6.748 -9.450 1.00 0.00 O ATOM 92 CB LYS A 6 -2.340 -5.858 -10.385 1.00 0.00 C ATOM 93 CG LYS A 6 -3.196 -6.869 -11.159 1.00 0.00 C ATOM 94 CD LYS A 6 -4.538 -6.318 -11.636 1.00 0.00 C ATOM 95 CE LYS A 6 -4.497 -5.395 -12.863 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.930 -6.073 -14.049 1.00 0.00 N ATOM 0 H LYS A 6 -3.221 -6.061 -8.067 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.482 -7.616 -9.565 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.974 -5.076 -9.967 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.636 -5.371 -11.060 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.632 -7.219 -12.023 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.377 -7.736 -10.524 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.192 -7.160 -11.863 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.996 -5.771 -10.812 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.506 -5.050 -13.091 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.902 -4.511 -12.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.090 -5.487 -14.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.909 -6.214 -13.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.393 -6.996 -14.176 1.00 0.00 H new ATOM 110 N LYS A 7 0.047 -4.857 -8.485 1.00 0.00 N ATOM 111 CA LYS A 7 1.395 -4.319 -8.216 1.00 0.00 C ATOM 112 C LYS A 7 2.109 -5.062 -7.071 1.00 0.00 C ATOM 113 O LYS A 7 3.268 -4.754 -6.782 1.00 0.00 O ATOM 114 CB LYS A 7 1.310 -2.811 -7.902 1.00 0.00 C ATOM 115 CG LYS A 7 2.128 -1.862 -8.793 1.00 0.00 C ATOM 116 CD LYS A 7 3.453 -1.405 -8.176 1.00 0.00 C ATOM 117 CE LYS A 7 3.785 0.041 -8.553 1.00 0.00 C ATOM 118 NZ LYS A 7 4.336 0.173 -9.912 1.00 0.00 N ATOM 0 H LYS A 7 -0.711 -4.248 -8.176 1.00 0.00 H new ATOM 0 HA LYS A 7 1.990 -4.473 -9.117 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.263 -2.512 -7.961 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.626 -2.662 -6.870 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.334 -2.360 -9.741 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.524 -0.984 -9.019 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.399 -1.495 -7.091 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.256 -2.062 -8.511 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.883 0.647 -8.473 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.502 0.441 -7.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.540 1.174 -10.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.213 -0.380 -9.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.644 -0.181 -10.603 1.00 0.00 H new ATOM 132 N GLY A 8 1.431 -5.999 -6.402 1.00 0.00 N ATOM 133 CA GLY A 8 1.931 -6.824 -5.311 1.00 0.00 C ATOM 134 C GLY A 8 1.419 -6.437 -3.935 1.00 0.00 C ATOM 135 O GLY A 8 1.724 -7.169 -2.995 1.00 0.00 O ATOM 0 H GLY A 8 0.459 -6.211 -6.626 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.661 -7.862 -5.505 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.020 -6.774 -5.306 1.00 0.00 H new ATOM 139 N GLY A 9 0.694 -5.320 -3.802 1.00 0.00 N ATOM 140 CA GLY A 9 0.254 -4.776 -2.518 1.00 0.00 C ATOM 141 C GLY A 9 -0.925 -5.524 -1.913 1.00 0.00 C ATOM 142 O GLY A 9 -1.408 -6.508 -2.471 1.00 0.00 O ATOM 0 H GLY A 9 0.393 -4.761 -4.600 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.088 -4.801 -1.817 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.020 -3.729 -2.651 1.00 0.00 H new ATOM 146 N HIS A 10 -1.381 -5.036 -0.757 1.00 0.00 N ATOM 147 CA HIS A 10 -2.348 -5.722 0.085 1.00 0.00 C ATOM 148 C HIS A 10 -3.409 -4.736 0.576 1.00 0.00 C ATOM 149 O HIS A 10 -4.554 -4.837 0.149 1.00 0.00 O ATOM 150 CB HIS A 10 -1.589 -6.413 1.232 1.00 0.00 C ATOM 151 CG HIS A 10 -2.137 -7.765 1.559 1.00 0.00 C ATOM 152 ND1 HIS A 10 -1.898 -8.928 0.861 1.00 0.00 N ATOM 153 CD2 HIS A 10 -2.930 -8.060 2.629 1.00 0.00 C ATOM 154 CE1 HIS A 10 -2.513 -9.922 1.524 1.00 0.00 C ATOM 155 NE2 HIS A 10 -3.129 -9.442 2.621 1.00 0.00 N ATOM 0 H HIS A 10 -1.080 -4.138 -0.379 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.882 -6.490 -0.475 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.538 -6.508 0.960 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.632 -5.784 2.121 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.328 -7.358 3.346 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.513 -10.958 1.220 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.643 -9.985 3.315 1.00 0.00 H new ATOM 163 N CYS A 11 -3.021 -3.808 1.456 1.00 0.00 N ATOM 164 CA CYS A 11 -3.684 -2.638 2.036 1.00 0.00 C ATOM 165 C CYS A 11 -2.994 -2.439 3.387 1.00 0.00 C ATOM 166 O CYS A 11 -3.189 -3.281 4.256 1.00 0.00 O ATOM 167 CB CYS A 11 -5.206 -2.782 2.213 1.00 0.00 C ATOM 168 SG CYS A 11 -6.202 -2.407 0.739 1.00 0.00 S ATOM 0 H CYS A 11 -2.078 -3.876 1.838 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.589 -1.786 1.363 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.423 -3.803 2.527 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.524 -2.125 3.022 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.251 -1.120 0.564 1.00 0.00 H new ATOM 173 N PHE A 12 -2.175 -1.397 3.580 1.00 0.00 N ATOM 174 CA PHE A 12 -1.601 -1.075 4.894 1.00 0.00 C ATOM 175 C PHE A 12 -1.894 0.380 5.231 1.00 0.00 C ATOM 176 O PHE A 12 -2.107 1.178 4.316 1.00 0.00 O ATOM 177 CB PHE A 12 -0.074 -1.358 4.971 1.00 0.00 C ATOM 178 CG PHE A 12 0.387 -2.720 4.523 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.326 -3.850 4.933 1.00 0.00 C ATOM 180 CD2 PHE A 12 1.507 -2.860 3.683 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.049 -5.092 4.355 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.806 -4.116 3.120 1.00 0.00 C ATOM 183 CZ PHE A 12 1.008 -5.227 3.440 1.00 0.00 C ATOM 0 H PHE A 12 -1.893 -0.758 2.837 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.071 -1.729 5.628 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.441 -0.610 4.369 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.247 -1.213 6.003 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.088 -3.764 5.693 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.135 -2.008 3.471 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.650 -5.951 4.613 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.643 -4.224 2.447 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.207 -6.185 2.982 1.00 0.00 H new ATOM 193 N PRO A 13 -1.943 0.767 6.512 1.00 0.00 N ATOM 194 CA PRO A 13 -2.234 2.144 6.841 1.00 0.00 C ATOM 195 C PRO A 13 -1.023 3.004 6.462 1.00 0.00 C ATOM 196 O PRO A 13 0.104 2.516 6.415 1.00 0.00 O ATOM 197 CB PRO A 13 -2.563 2.137 8.327 1.00 0.00 C ATOM 198 CG PRO A 13 -1.793 0.957 8.887 1.00 0.00 C ATOM 199 CD PRO A 13 -1.713 -0.019 7.715 1.00 0.00 C ATOM 0 HA PRO A 13 -3.075 2.574 6.297 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.260 3.069 8.804 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.634 2.026 8.495 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.801 1.253 9.229 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.306 0.515 9.741 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.739 -0.506 7.681 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.460 -0.807 7.813 1.00 0.00 H new ATOM 207 N LYS A 14 -1.205 4.303 6.220 1.00 0.00 N ATOM 208 CA LYS A 14 -0.107 5.256 6.094 1.00 0.00 C ATOM 209 C LYS A 14 0.793 5.100 7.307 1.00 0.00 C ATOM 210 O LYS A 14 2.005 5.002 7.123 1.00 0.00 O ATOM 211 CB LYS A 14 -0.672 6.684 5.994 1.00 0.00 C ATOM 212 CG LYS A 14 0.355 7.822 6.184 1.00 0.00 C ATOM 213 CD LYS A 14 0.807 8.477 4.872 1.00 0.00 C ATOM 214 CE LYS A 14 1.538 7.473 3.974 1.00 0.00 C ATOM 215 NZ LYS A 14 2.071 8.116 2.756 1.00 0.00 N ATOM 0 H LYS A 14 -2.127 4.724 6.105 1.00 0.00 H new ATOM 0 HA LYS A 14 0.473 5.066 5.191 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.142 6.802 5.018 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.457 6.798 6.742 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.079 8.586 6.829 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.229 7.427 6.701 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.059 8.877 4.345 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.464 9.319 5.090 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.355 7.015 4.531 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.855 6.671 3.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.559 7.406 2.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.288 8.532 2.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.742 8.864 3.024 1.00 0.00 H new ATOM 229 N GLU A 15 0.192 5.018 8.494 1.00 0.00 N ATOM 230 CA GLU A 15 0.919 5.073 9.765 1.00 0.00 C ATOM 231 C GLU A 15 1.861 3.885 9.969 1.00 0.00 C ATOM 232 O GLU A 15 2.777 3.962 10.778 1.00 0.00 O ATOM 233 CB GLU A 15 -0.053 5.264 10.936 1.00 0.00 C ATOM 234 CG GLU A 15 -0.976 4.069 11.204 1.00 0.00 C ATOM 235 CD GLU A 15 -2.442 4.465 11.431 1.00 0.00 C ATOM 236 OE1 GLU A 15 -2.998 5.220 10.598 1.00 0.00 O ATOM 237 OE2 GLU A 15 -3.081 3.980 12.396 1.00 0.00 O ATOM 0 H GLU A 15 -0.817 4.911 8.603 1.00 0.00 H new ATOM 0 HA GLU A 15 1.570 5.946 9.728 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.523 5.471 11.838 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.667 6.143 10.741 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.920 3.381 10.360 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.614 3.530 12.079 1.00 0.00 H new ATOM 244 N LYS A 16 1.702 2.812 9.186 1.00 0.00 N ATOM 245 CA LYS A 16 2.646 1.703 9.204 1.00 0.00 C ATOM 246 C LYS A 16 4.024 2.097 8.722 1.00 0.00 C ATOM 247 O LYS A 16 4.993 1.493 9.170 1.00 0.00 O ATOM 248 CB LYS A 16 2.070 0.510 8.421 1.00 0.00 C ATOM 249 CG LYS A 16 2.265 0.601 6.905 1.00 0.00 C ATOM 250 CD LYS A 16 3.436 -0.253 6.446 1.00 0.00 C ATOM 251 CE LYS A 16 3.279 -1.781 6.456 1.00 0.00 C ATOM 252 NZ LYS A 16 3.599 -2.423 7.751 1.00 0.00 N ATOM 0 H LYS A 16 0.927 2.694 8.534 1.00 0.00 H new ATOM 0 HA LYS A 16 2.783 1.398 10.241 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.537 -0.406 8.782 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.004 0.430 8.635 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.356 0.277 6.399 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.436 1.639 6.620 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.686 0.048 5.429 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.293 -0.004 7.072 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.253 -2.030 6.185 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.923 -2.205 5.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.978 -3.376 7.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.308 -1.853 8.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.736 -2.491 8.327 1.00 0.00 H new ATOM 266 N ILE A 17 4.065 3.049 7.786 1.00 0.00 N ATOM 267 CA ILE A 17 5.197 3.491 7.001 1.00 0.00 C ATOM 268 C ILE A 17 5.993 2.270 6.470 1.00 0.00 C ATOM 269 O ILE A 17 6.735 1.588 7.175 1.00 0.00 O ATOM 270 CB ILE A 17 5.938 4.566 7.832 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.416 5.967 7.407 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.469 4.544 7.641 1.00 0.00 C ATOM 273 CD1 ILE A 17 5.560 7.041 8.490 1.00 0.00 C ATOM 0 H ILE A 17 3.223 3.572 7.544 1.00 0.00 H new ATOM 0 HA ILE A 17 4.933 3.993 6.070 1.00 0.00 H new ATOM 0 HB ILE A 17 5.738 4.350 8.882 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.955 6.289 6.516 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.365 5.883 7.130 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.923 5.323 8.253 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.859 3.572 7.943 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.707 4.721 6.592 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.173 7.989 8.116 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.997 6.743 9.375 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.612 7.156 8.751 1.00 0.00 H new ATOM 285 N CYS A 18 5.741 1.900 5.214 1.00 0.00 N ATOM 286 CA CYS A 18 6.394 0.748 4.607 1.00 0.00 C ATOM 287 C CYS A 18 7.784 1.196 4.184 1.00 0.00 C ATOM 288 O CYS A 18 7.901 2.102 3.355 1.00 0.00 O ATOM 289 CB CYS A 18 5.623 0.244 3.387 1.00 0.00 C ATOM 290 SG CYS A 18 5.075 -1.472 3.551 1.00 0.00 S ATOM 0 H CYS A 18 5.087 2.385 4.599 1.00 0.00 H new ATOM 0 HA CYS A 18 6.436 -0.073 5.323 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.754 0.882 3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.254 0.334 2.503 1.00 0.00 H new ATOM 0 HG CYS A 18 5.415 -2.140 2.489 1.00 0.00 H new ATOM 295 N LEU A 19 8.818 0.559 4.721 1.00 0.00 N ATOM 296 CA LEU A 19 10.193 0.826 4.348 1.00 0.00 C ATOM 297 C LEU A 19 10.912 -0.511 4.123 1.00 0.00 C ATOM 298 O LEU A 19 10.542 -1.518 4.737 1.00 0.00 O ATOM 299 CB LEU A 19 10.869 1.675 5.445 1.00 0.00 C ATOM 300 CG LEU A 19 11.382 3.063 5.013 1.00 0.00 C ATOM 301 CD1 LEU A 19 10.339 3.915 4.282 1.00 0.00 C ATOM 302 CD2 LEU A 19 11.818 3.829 6.262 1.00 0.00 C ATOM 0 H LEU A 19 8.719 -0.164 5.434 1.00 0.00 H new ATOM 0 HA LEU A 19 10.240 1.396 3.420 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.158 1.811 6.260 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.709 1.109 5.847 1.00 0.00 H new ATOM 0 HG LEU A 19 12.201 2.887 4.316 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.778 4.875 4.012 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.015 3.398 3.379 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.481 4.079 4.934 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.184 4.815 5.975 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.969 3.940 6.936 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.613 3.280 6.767 1.00 0.00 H new ATOM 314 N PRO A 20 11.962 -0.532 3.292 1.00 0.00 N ATOM 315 CA PRO A 20 12.299 0.556 2.393 1.00 0.00 C ATOM 316 C PRO A 20 11.223 0.733 1.309 1.00 0.00 C ATOM 317 O PRO A 20 10.503 -0.221 0.994 1.00 0.00 O ATOM 318 CB PRO A 20 13.639 0.200 1.793 1.00 0.00 C ATOM 319 CG PRO A 20 13.645 -1.320 1.821 1.00 0.00 C ATOM 320 CD PRO A 20 12.856 -1.654 3.085 1.00 0.00 C ATOM 0 HA PRO A 20 12.348 1.508 2.921 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.739 0.584 0.778 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.462 0.616 2.374 1.00 0.00 H new ATOM 0 HG2 PRO A 20 13.175 -1.740 0.932 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.659 -1.717 1.864 1.00 0.00 H new ATOM 0 HD2 PRO A 20 12.299 -2.583 2.965 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.521 -1.789 3.938 1.00 0.00 H new ATOM 328 N PRO A 21 11.083 1.947 0.758 1.00 0.00 N ATOM 329 CA PRO A 21 10.124 2.257 -0.292 1.00 0.00 C ATOM 330 C PRO A 21 10.601 1.636 -1.622 1.00 0.00 C ATOM 331 O PRO A 21 11.583 0.900 -1.628 1.00 0.00 O ATOM 332 CB PRO A 21 10.048 3.787 -0.282 1.00 0.00 C ATOM 333 CG PRO A 21 11.454 4.223 0.135 1.00 0.00 C ATOM 334 CD PRO A 21 11.970 3.072 0.995 1.00 0.00 C ATOM 0 HA PRO A 21 9.127 1.841 -0.147 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.782 4.180 -1.263 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.294 4.145 0.419 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.093 4.388 -0.733 1.00 0.00 H new ATOM 0 HG3 PRO A 21 11.430 5.158 0.695 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.996 2.819 0.729 1.00 0.00 H new ATOM 0 HD3 PRO A 21 11.973 3.347 2.050 1.00 0.00 H new ATOM 342 N SER A 22 9.974 1.963 -2.759 1.00 0.00 N ATOM 343 CA SER A 22 9.884 1.196 -4.014 1.00 0.00 C ATOM 344 C SER A 22 8.557 0.450 -3.984 1.00 0.00 C ATOM 345 O SER A 22 7.636 0.836 -4.708 1.00 0.00 O ATOM 346 CB SER A 22 11.057 0.238 -4.307 1.00 0.00 C ATOM 347 OG SER A 22 10.898 -0.386 -5.570 1.00 0.00 O ATOM 0 H SER A 22 9.472 2.848 -2.834 1.00 0.00 H new ATOM 0 HA SER A 22 9.944 1.909 -4.836 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.997 0.790 -4.286 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.115 -0.521 -3.527 1.00 0.00 H new ATOM 0 HG SER A 22 11.654 -0.987 -5.735 1.00 0.00 H new ATOM 353 N SER A 23 8.401 -0.541 -3.105 1.00 0.00 N ATOM 354 CA SER A 23 7.138 -1.227 -2.932 1.00 0.00 C ATOM 355 C SER A 23 6.040 -0.289 -2.449 1.00 0.00 C ATOM 356 O SER A 23 4.881 -0.594 -2.688 1.00 0.00 O ATOM 357 CB SER A 23 7.317 -2.420 -1.981 1.00 0.00 C ATOM 358 OG SER A 23 8.511 -2.360 -1.225 1.00 0.00 O ATOM 0 H SER A 23 9.148 -0.883 -2.500 1.00 0.00 H new ATOM 0 HA SER A 23 6.819 -1.600 -3.905 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.467 -2.464 -1.301 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.309 -3.343 -2.561 1.00 0.00 H new ATOM 0 HG SER A 23 8.567 -3.144 -0.639 1.00 0.00 H new ATOM 364 N ASP A 24 6.368 0.833 -1.814 1.00 0.00 N ATOM 365 CA ASP A 24 5.407 1.828 -1.349 1.00 0.00 C ATOM 366 C ASP A 24 5.141 2.828 -2.483 1.00 0.00 C ATOM 367 O ASP A 24 5.698 3.928 -2.509 1.00 0.00 O ATOM 368 CB ASP A 24 5.967 2.473 -0.072 1.00 0.00 C ATOM 369 CG ASP A 24 4.994 3.389 0.674 1.00 0.00 C ATOM 370 OD1 ASP A 24 3.903 3.742 0.184 1.00 0.00 O ATOM 371 OD2 ASP A 24 5.338 3.787 1.814 1.00 0.00 O ATOM 0 H ASP A 24 7.335 1.081 -1.603 1.00 0.00 H new ATOM 0 HA ASP A 24 4.444 1.387 -1.093 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.288 1.682 0.605 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.855 3.048 -0.334 1.00 0.00 H new ATOM 376 N PHE A 25 4.373 2.405 -3.499 1.00 0.00 N ATOM 377 CA PHE A 25 4.067 3.232 -4.682 1.00 0.00 C ATOM 378 C PHE A 25 3.235 4.443 -4.235 1.00 0.00 C ATOM 379 O PHE A 25 3.521 5.588 -4.595 1.00 0.00 O ATOM 380 CB PHE A 25 3.265 2.475 -5.771 1.00 0.00 C ATOM 381 CG PHE A 25 2.580 1.214 -5.320 1.00 0.00 C ATOM 382 CD1 PHE A 25 3.300 0.029 -5.097 1.00 0.00 C ATOM 383 CD2 PHE A 25 1.195 1.246 -5.117 1.00 0.00 C ATOM 384 CE1 PHE A 25 2.638 -1.110 -4.613 1.00 0.00 C ATOM 385 CE2 PHE A 25 0.542 0.118 -4.614 1.00 0.00 C ATOM 386 CZ PHE A 25 1.272 -1.045 -4.307 1.00 0.00 C ATOM 0 H PHE A 25 3.945 1.479 -3.526 1.00 0.00 H new ATOM 0 HA PHE A 25 5.022 3.524 -5.119 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.512 3.150 -6.176 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.943 2.226 -6.588 1.00 0.00 H new ATOM 0 HD1 PHE A 25 4.361 -0.006 -5.297 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.634 2.139 -5.348 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.180 -2.034 -4.477 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.527 0.139 -4.460 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.781 -1.885 -3.837 1.00 0.00 H new ATOM 396 N GLY A 26 2.154 4.207 -3.492 1.00 0.00 N ATOM 397 CA GLY A 26 1.308 5.250 -2.959 1.00 0.00 C ATOM 398 C GLY A 26 0.017 4.615 -2.519 1.00 0.00 C ATOM 399 O GLY A 26 -0.071 4.078 -1.420 1.00 0.00 O ATOM 0 H GLY A 26 1.845 3.267 -3.245 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.796 5.746 -2.119 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.120 6.013 -3.714 1.00 0.00 H new ATOM 403 N LYS A 27 -0.969 4.608 -3.403 1.00 0.00 N ATOM 404 CA LYS A 27 -2.212 3.883 -3.200 1.00 0.00 C ATOM 405 C LYS A 27 -2.731 3.416 -4.540 1.00 0.00 C ATOM 406 O LYS A 27 -2.357 3.959 -5.578 1.00 0.00 O ATOM 407 CB LYS A 27 -3.208 4.728 -2.374 1.00 0.00 C ATOM 408 CG LYS A 27 -4.464 5.332 -3.055 1.00 0.00 C ATOM 409 CD LYS A 27 -5.695 4.856 -2.277 1.00 0.00 C ATOM 410 CE LYS A 27 -7.048 5.477 -2.654 1.00 0.00 C ATOM 411 NZ LYS A 27 -7.486 5.110 -4.016 1.00 0.00 N ATOM 0 H LYS A 27 -0.927 5.111 -4.290 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.051 2.987 -2.601 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.554 4.106 -1.549 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.647 5.554 -1.937 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.411 6.421 -3.057 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.524 5.014 -4.096 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.774 3.776 -2.398 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.520 5.046 -1.218 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.803 5.156 -1.936 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.978 6.562 -2.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.524 5.058 -4.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.156 5.828 -4.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.086 4.185 -4.272 1.00 0.00 H new ATOM 425 N MET A 28 -3.575 2.397 -4.480 1.00 0.00 N ATOM 426 CA MET A 28 -4.266 1.789 -5.586 1.00 0.00 C ATOM 427 C MET A 28 -5.718 1.629 -5.132 1.00 0.00 C ATOM 428 O MET A 28 -6.322 2.582 -4.635 1.00 0.00 O ATOM 429 CB MET A 28 -3.536 0.489 -5.936 1.00 0.00 C ATOM 430 CG MET A 28 -2.180 0.808 -6.572 1.00 0.00 C ATOM 431 SD MET A 28 -2.211 1.415 -8.263 1.00 0.00 S ATOM 432 CE MET A 28 -0.419 1.379 -8.516 1.00 0.00 C ATOM 0 H MET A 28 -3.805 1.949 -3.593 1.00 0.00 H new ATOM 0 HA MET A 28 -4.274 2.373 -6.506 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.394 -0.112 -5.038 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.140 -0.104 -6.623 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.679 1.551 -5.952 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.569 -0.095 -6.545 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.203 1.106 -9.549 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.002 2.364 -8.306 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.028 0.645 -7.845 1.00 0.00 H new ATOM 442 N ASP A 29 -6.244 0.407 -5.184 1.00 0.00 N ATOM 443 CA ASP A 29 -7.591 -0.012 -4.798 1.00 0.00 C ATOM 444 C ASP A 29 -7.796 -0.032 -3.266 1.00 0.00 C ATOM 445 O ASP A 29 -8.510 -0.881 -2.732 1.00 0.00 O ATOM 446 CB ASP A 29 -7.827 -1.389 -5.440 1.00 0.00 C ATOM 447 CG ASP A 29 -9.295 -1.791 -5.467 1.00 0.00 C ATOM 448 OD1 ASP A 29 -10.106 -0.972 -5.950 1.00 0.00 O ATOM 449 OD2 ASP A 29 -9.596 -2.947 -5.086 1.00 0.00 O ATOM 0 H ASP A 29 -5.694 -0.381 -5.525 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.326 0.708 -5.157 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.440 -1.379 -6.459 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.260 -2.141 -4.891 1.00 0.00 H new ATOM 454 N CYS A 30 -7.094 0.843 -2.538 1.00 0.00 N ATOM 455 CA CYS A 30 -7.206 1.036 -1.094 1.00 0.00 C ATOM 456 C CYS A 30 -8.238 2.116 -0.760 1.00 0.00 C ATOM 457 O CYS A 30 -8.697 2.846 -1.644 1.00 0.00 O ATOM 458 CB CYS A 30 -5.851 1.475 -0.514 1.00 0.00 C ATOM 459 SG CYS A 30 -5.516 0.861 1.150 1.00 0.00 S ATOM 0 H CYS A 30 -6.402 1.462 -2.961 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.519 0.087 -0.660 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.058 1.135 -1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.811 2.564 -0.501 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.233 0.724 1.312 1.00 0.00 H new ATOM 464 N ARG A 31 -8.499 2.295 0.538 1.00 0.00 N ATOM 465 CA ARG A 31 -9.062 3.514 1.114 1.00 0.00 C ATOM 466 C ARG A 31 -8.132 4.677 0.819 1.00 0.00 C ATOM 467 O ARG A 31 -6.948 4.465 0.592 1.00 0.00 O ATOM 468 CB ARG A 31 -9.207 3.406 2.646 1.00 0.00 C ATOM 469 CG ARG A 31 -9.275 1.974 3.174 1.00 0.00 C ATOM 470 CD ARG A 31 -9.595 1.923 4.663 1.00 0.00 C ATOM 471 NE ARG A 31 -11.030 2.136 4.910 1.00 0.00 N ATOM 472 CZ ARG A 31 -11.985 1.205 4.748 1.00 0.00 C ATOM 473 NH1 ARG A 31 -11.681 -0.031 4.363 1.00 0.00 N ATOM 474 NH2 ARG A 31 -13.256 1.499 4.990 1.00 0.00 N ATOM 0 H ARG A 31 -8.318 1.573 1.235 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.047 3.665 0.673 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.364 3.914 3.115 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.109 3.936 2.952 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.035 1.421 2.622 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.323 1.476 2.992 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.294 0.957 5.069 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.017 2.684 5.187 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.322 3.060 5.228 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.709 -0.285 4.185 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.420 -0.725 4.245 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -13.512 2.436 5.301 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.977 0.788 4.865 1.00 0.00 H new ATOM 488 N TRP A 32 -8.624 5.906 0.908 1.00 0.00 N ATOM 489 CA TRP A 32 -7.792 7.085 0.677 1.00 0.00 C ATOM 490 C TRP A 32 -6.851 7.265 1.863 1.00 0.00 C ATOM 491 O TRP A 32 -5.660 7.503 1.683 1.00 0.00 O ATOM 492 CB TRP A 32 -8.679 8.306 0.387 1.00 0.00 C ATOM 493 CG TRP A 32 -8.019 9.644 0.182 1.00 0.00 C ATOM 494 CD1 TRP A 32 -6.695 9.870 -0.001 1.00 0.00 C ATOM 495 CD2 TRP A 32 -8.661 10.940 -0.039 1.00 0.00 C ATOM 496 NE1 TRP A 32 -6.475 11.201 -0.263 1.00 0.00 N ATOM 497 CE2 TRP A 32 -7.651 11.907 -0.325 1.00 0.00 C ATOM 498 CE3 TRP A 32 -9.995 11.398 -0.061 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -7.941 13.250 -0.592 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -10.298 12.744 -0.343 1.00 0.00 C ATOM 501 CH2 TRP A 32 -9.278 13.672 -0.596 1.00 0.00 C ATOM 0 H TRP A 32 -9.595 6.115 1.139 1.00 0.00 H new ATOM 0 HA TRP A 32 -7.166 6.960 -0.207 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -9.264 8.085 -0.506 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -9.383 8.407 1.213 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -5.925 9.114 0.051 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -5.552 11.614 -0.395 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -10.798 10.705 0.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -7.145 13.952 -0.792 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -11.329 13.065 -0.365 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -9.521 14.706 -0.793 1.00 0.00 H new ATOM 512 N ARG A 33 -7.341 7.086 3.089 1.00 0.00 N ATOM 513 CA ARG A 33 -6.508 7.261 4.274 1.00 0.00 C ATOM 514 C ARG A 33 -5.493 6.125 4.473 1.00 0.00 C ATOM 515 O ARG A 33 -4.748 6.138 5.450 1.00 0.00 O ATOM 516 CB ARG A 33 -7.458 7.443 5.465 1.00 0.00 C ATOM 517 CG ARG A 33 -6.805 7.908 6.779 1.00 0.00 C ATOM 518 CD ARG A 33 -6.905 6.839 7.877 1.00 0.00 C ATOM 519 NE ARG A 33 -5.779 6.897 8.817 1.00 0.00 N ATOM 520 CZ ARG A 33 -5.620 7.682 9.886 1.00 0.00 C ATOM 521 NH1 ARG A 33 -6.494 8.650 10.142 1.00 0.00 N ATOM 522 NH2 ARG A 33 -4.585 7.489 10.687 1.00 0.00 N ATOM 0 H ARG A 33 -8.306 6.821 3.285 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.878 8.143 4.163 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.225 8.166 5.187 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.965 6.496 5.649 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.757 8.147 6.599 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.287 8.825 7.120 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.839 6.970 8.424 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.941 5.851 7.417 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.014 6.250 8.628 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.290 8.796 9.521 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.369 9.247 10.959 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.916 6.746 10.486 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.456 8.084 11.506 1.00 0.00 H new ATOM 536 N TRP A 34 -5.476 5.120 3.599 1.00 0.00 N ATOM 537 CA TRP A 34 -4.600 3.964 3.675 1.00 0.00 C ATOM 538 C TRP A 34 -3.820 3.879 2.365 1.00 0.00 C ATOM 539 O TRP A 34 -4.116 4.569 1.390 1.00 0.00 O ATOM 540 CB TRP A 34 -5.418 2.700 3.964 1.00 0.00 C ATOM 541 CG TRP A 34 -5.938 2.542 5.354 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.692 3.388 6.090 1.00 0.00 C ATOM 543 CD2 TRP A 34 -5.708 1.395 6.192 1.00 0.00 C ATOM 544 NE1 TRP A 34 -6.872 2.856 7.358 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.271 1.620 7.475 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.018 0.199 5.969 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.123 0.690 8.515 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -4.859 -0.735 6.994 1.00 0.00 C ATOM 549 CH2 TRP A 34 -5.404 -0.493 8.264 1.00 0.00 C ATOM 0 H TRP A 34 -6.097 5.093 2.790 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.889 4.060 4.495 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.266 2.679 3.279 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.799 1.833 3.732 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.092 4.330 5.745 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.384 3.320 8.109 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.604 -0.004 4.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.552 0.878 9.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.314 -1.649 6.809 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -5.271 -1.218 9.053 1.00 0.00 H new ATOM 560 N LYS A 35 -2.809 3.020 2.339 1.00 0.00 N ATOM 561 CA LYS A 35 -1.901 2.857 1.221 1.00 0.00 C ATOM 562 C LYS A 35 -1.798 1.403 0.813 1.00 0.00 C ATOM 563 O LYS A 35 -2.346 0.507 1.452 1.00 0.00 O ATOM 564 CB LYS A 35 -0.541 3.453 1.582 1.00 0.00 C ATOM 565 CG LYS A 35 0.140 2.936 2.853 1.00 0.00 C ATOM 566 CD LYS A 35 1.508 3.610 2.820 1.00 0.00 C ATOM 567 CE LYS A 35 2.323 3.507 4.096 1.00 0.00 C ATOM 568 NZ LYS A 35 3.517 4.355 3.873 1.00 0.00 N ATOM 0 H LYS A 35 -2.596 2.401 3.121 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.290 3.394 0.356 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.135 3.282 0.744 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.661 4.532 1.679 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.420 3.207 3.748 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.227 1.849 2.849 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.087 3.176 2.005 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.367 4.665 2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.751 3.854 4.956 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.607 2.474 4.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.780 4.825 4.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 4.308 3.763 3.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.303 5.073 3.152 1.00 0.00 H new ATOM 582 N CYS A 36 -1.063 1.164 -0.261 1.00 0.00 N ATOM 583 CA CYS A 36 -0.798 -0.149 -0.787 1.00 0.00 C ATOM 584 C CYS A 36 0.698 -0.232 -1.016 1.00 0.00 C ATOM 585 O CYS A 36 1.266 0.646 -1.660 1.00 0.00 O ATOM 586 CB CYS A 36 -1.556 -0.309 -2.092 1.00 0.00 C ATOM 587 SG CYS A 36 -3.328 -0.574 -1.928 1.00 0.00 S ATOM 0 H CYS A 36 -0.624 1.909 -0.802 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.117 -0.940 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.394 0.582 -2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.129 -1.149 -2.640 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.596 -1.835 -2.098 1.00 0.00 H new ATOM 592 N CYS A 37 1.297 -1.297 -0.495 1.00 0.00 N ATOM 593 CA CYS A 37 2.707 -1.634 -0.602 1.00 0.00 C ATOM 594 C CYS A 37 2.817 -3.159 -0.644 1.00 0.00 C ATOM 595 O CYS A 37 1.969 -3.778 -0.003 1.00 0.00 O ATOM 596 CB CYS A 37 3.432 -1.134 0.645 1.00 0.00 C ATOM 597 SG CYS A 37 3.017 0.546 1.199 1.00 0.00 S ATOM 0 H CYS A 37 0.777 -1.988 0.046 1.00 0.00 H new ATOM 0 HA CYS A 37 3.144 -1.182 -1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.223 -1.825 1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.505 -1.177 0.457 1.00 0.00 H new ATOM 0 HG CYS A 37 2.819 0.543 2.484 1.00 0.00 H new ATOM 602 N LYS A 38 3.800 -3.748 -1.351 1.00 0.00 N ATOM 603 CA LYS A 38 3.903 -5.196 -1.651 1.00 0.00 C ATOM 604 C LYS A 38 3.567 -6.098 -0.446 1.00 0.00 C ATOM 605 O LYS A 38 2.403 -6.445 -0.246 1.00 0.00 O ATOM 606 CB LYS A 38 5.244 -5.560 -2.332 1.00 0.00 C ATOM 607 CG LYS A 38 5.293 -5.075 -3.794 1.00 0.00 C ATOM 608 CD LYS A 38 6.371 -5.758 -4.659 1.00 0.00 C ATOM 609 CE LYS A 38 7.735 -5.053 -4.636 1.00 0.00 C ATOM 610 NZ LYS A 38 8.692 -5.640 -5.600 1.00 0.00 N ATOM 0 H LYS A 38 4.574 -3.213 -1.745 1.00 0.00 H new ATOM 0 HA LYS A 38 3.123 -5.407 -2.383 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.068 -5.115 -1.774 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.385 -6.640 -2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.318 -5.243 -4.252 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.468 -3.999 -3.801 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.499 -6.785 -4.316 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.017 -5.807 -5.689 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.598 -3.996 -4.863 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.154 -5.112 -3.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.596 -5.130 -5.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.846 -6.642 -5.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 8.307 -5.561 -6.563 1.00 0.00 H new